Related papers: Proton Quantum Effects in H$_3$S Electronic Struct…
We examine the influence of the main approximations employed in density-functional theory descriptions of the solid phase of molecular hydrogen near dissociation. We consider the importance of nuclear quantum effects on equilibrium…
The nuclear tunneling crossover temperature ($T_c$) of hydrogen transfer reactions in supported molecular-switch architectures can lie close to room temperature. This calls for the inclusion of nuclear quantum effects (NQE) in the…
The accurate description of nuclear quantum effects, such as zero-point energy, is important for modeling a wide range of chemical and biological processes. Within the nuclear-electronic orbital (NEO) approach, such effects are incorporated…
We study the suppression of high-pT hadron spectra in nuclear collisions, supplementing the perturbative QCD factorized formalism with radiative parton energy loss. We find that the nuclear modification factor which quantifies the degree of…
We study the structural and vibrational properties of the high-temperature superconducting sulfur trihydride and trideuteride in the high-pressure $Im\bar{3}m$ and $R3m$ phases by first-principles density-functional-theory calculations. On…
We review our research work on the single-particle properties and the equation of state (EOS) of isospin asymmetric nuclear matter within the framework of the Brueckner-Hartree-Fock (BHF) approach extended by including a microscopic…
Superconductivity in sulfur superhydride H$_{3}$S under extreme pressures has been explained theoretically, but it requires a peaked concentration of the electronic density of states (DOS), which has been found in first-principles…
The influence of a partial substitution with S, Te, Co, Ni and Cu atoms on the electronic structure of the FeSe superconductor has been investigated within the density functional theory. The results of the supercell calculations reveal…
A general approach to analyze the electrodynamics of nuclear matter in bulk is presented using the relativistic Thomas-Fermi equation generalizing to the case of $N \simeq (m_{\rm Planck}/m_n)^3$ nucleons of mass $m_n$ the approach well…
The nature of the lattice instability connected to the structural transition and superconductivity of (Sr,Ca)$_3$Ir$_4$Sn$_{13}$ is not yet fully understood. In this work density functional theory (DFT) calculations of the phonon…
Nucleon properties are modified in the nuclear medium. To understand these modifications and their origin is a central issue in nuclear physics. For example, a wide variety of QCD-based models, including quark-meson coupling and…
Based on quantum-mechanical path-integral molecular dynamics simulations the impact of nuclear quantum effects on the vibrational and hydrogen bond dynamics in liquid water is investigated. The instantaneous fluctuations in the frequencies…
Reliable calculations of the structure of heavy elements are crucial to address fundamental science questions such as the origin of the elements in the universe. Applications relevant for energy production, medicine, or national security…
We discuss in this set of lectures the structure of proton/neutron as revealed through a study of form-factors. This is followed by a discussion of the structure functions of proton/nuclear targets as measured in the deep inelastic…
The interplay between charge density wave (CDW) order and superconductivity has attracted much attention. This is the central issue of along standing debate in simple transition metal dichalcogenides without strong electronic correlations,…
Anhydrous sodium hydroxide, a common and structurally simple compound, shows spectacular isotope effects: NaOD undergoes a first-order transition, which is absent in NaOH. By combining ab initio electronic structure calculations with path…
Here we report on an elastic and inelastic neutron scattering study addressing the effect of electric fields on quantum paraelectric SrTiO3. Our elastic scattering results find small changes as a function of field in a superlattice…
Hydrogen-based compounds have attracted significant attention in recent years due to the discovery of conventional superconductivity with high critical temperature under high pressure, rekindling hopes for searching room temperature…
Making use of first-principles calculations we analyze the effect of quantum ionic fluctuations and lattice anharmonicity on the crystal structure and superconductivity of I-43m CH4-H3S, one of the lowest enthalpy structures in the C-S-H…
Effect of bound nucleon internal structure change on nuclear structure functions is investigated based on local quark-hadron duality. The bound nucleon structure functions calculated for charged-lepton and (anti)neutrino scattering are all…